rac-5-(4-Chlorophenyl)-3-(3-(4-(2-cyanophenyl)piperazin-1-yl)-2-hydroxypropyl)-5-methylimidazolidine-2,4-dione hydrochloride

ID: ALA4174055

Chembl Id: CHEMBL4174055

PubChem CID: 145950605

Max Phase: Preclinical

Molecular Formula: C24H27Cl2N5O3

Molecular Weight: 467.96

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC1(c2ccc(Cl)cc2)NC(=O)N(CC(O)CN2CCN(c3ccccc3C#N)CC2)C1=O.Cl

Standard InChI:  InChI=1S/C24H26ClN5O3.ClH/c1-24(18-6-8-19(25)9-7-18)22(32)30(23(33)27-24)16-20(31)15-28-10-12-29(13-11-28)21-5-3-2-4-17(21)14-26;/h2-9,20,31H,10-13,15-16H2,1H3,(H,27,33);1H

Standard InChI Key:  GKYUYTZDIJOGKR-UHFFFAOYSA-N

Associated Targets(Human)

HTR7 Tclin Serotonin 7 (5-HT7) receptor (5576 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DRD2 Tclin Dopamine D2 receptor (23596 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Adrb1 Beta-1 adrenergic receptor (551 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Adra2c Adrenergic receptor alpha-2 (3313 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Adra1b Adrenergic receptor alpha-1 (5652 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 467.96Molecular Weight (Monoisotopic): 467.1724AlogP: 2.16#Rotatable Bonds: 6
Polar Surface Area: 99.91Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 10.70CX Basic pKa: 7.00CX LogP: 2.73CX LogD: 2.58
Aromatic Rings: 2Heavy Atoms: 33QED Weighted: 0.63Np Likeness Score: -1.60

References

1. Kucwaj-Brysz K, Kurczab R, Jastrzębska-Więsek M, Żesławska E, Satała G, Nitek W, Partyka A, Siwek A, Jankowska A, Wesołowska A, Kieć-Kononowicz K, Handzlik J..  (2018)  Computer-aided insights into receptor-ligand interaction for novel 5-arylhydantoin derivatives as serotonin 5-HT7 receptor agents with antidepressant activity.,  147  [PMID:29425815] [10.1016/j.ejmech.2018.01.093]

Source